Selected ATcT [1, 2] enthalpy of formation based on version 1.202 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.176 in order to include species related to the thermochemistry of glycine[4].

Methanol

Formula: CH3OH (g)

CAS RN: 67-56-1

ATcT ID: 67-56-1*0

SMILES: CO

InChI: InChI=1S/CH4O/c1-2/h2H,1H3

InChIKey: OKKJLVBELUTLKV-UHFFFAOYSA-N

Hills Formula: C1H4O1

2D Image:

Aliases: CH3OH; Methanol; Carbinol; Methylol; Methyl alcohol; Methyl hydroxide; Wood alcohol; H3COH; MeOH; CH3OH g; CH3OH l; CH3OH cr, l; CH3OH cr,l

Relative Molecular Mass: 32.04186 ± 0.00090

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-189.96	-200.84	± 0.14	kJ/mol

3D Image of CH3OH (g)

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Top contributors to the provenance of Δ_fH° of CH3OH (g)

The 20 contributors listed below account only for 59.8% of the provenance of Δ_fH° of CH3OH (g).
A total of 397 contributors would be needed to account for 90% of the provenance.

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
23.1	2958.2	CH3OH (g) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -182.72 ± 0.05 (×1.269) kcal/mol	Rossini 1932a, Domalski 1972, Weltner 1951, Rossini 1934a, note old units, mw conversion
6.8	3008.1	[CH2OH]+ (g) → CH2O (g) + H+ (g)	Δ_rH°(0 K) = 704.98 ± 0.39 kJ/mol	Czako 2009
3.3	2960.1	CH3OH (g) → CH4 (g) + O (g, singlet)	Δ_rH°(0 K) = 133.94 ± 0.17 kcal/mol	Nguyen 2015a
3.0	2959.1	CH3OH (g) → CH3 (g) + OH (g)	Δ_rH°(0 K) = 90.12 ± 0.17 kcal/mol	Nguyen 2015a
2.9	2962.1	CH3OH (g) → CH2 (g, triplet) + H2O (g)	Δ_rH°(0 K) = 81.77 ± 0.17 kcal/mol	Nguyen 2015a
2.8	2961.1	CH3OH (g) → CH2 (g, singlet) + H2O (g)	Δ_rH°(0 K) = 90.84 ± 0.17 kcal/mol	Nguyen 2015a
2.8	3032.1	CH3OH (g) → CH2O (g) + H2 (g)	Δ_rH°(0 K) = 20.28 ± 0.17 kcal/mol	Nguyen 2015a
2.2	3078.6	CH3OH (g) → HCOH (g, trans) + H2 (g)	Δ_rH°(0 K) = 72.44 ± 0.17 kcal/mol	Nguyen 2015a
2.0	2966.1	CH3OH (cr,l) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(303.15 K) = -725.36 ± 0.13 (×6.874) kJ/mol	Chao 1965, mw conversion
1.3	125.2	1/2 O2 (g) + H2 (g) → H2O (cr,l)	Δ_rH°(298.15 K) = -285.8261 ± 0.040 kJ/mol	Rossini 1939, Rossini 1931, Rossini 1931b, note H2Oa, Rossini 1930
1.3	2376.1	2 H2 (g) + C (graphite) → CH4 (g)	Δ_rG°(1165 K) = 37.521 ± 0.068 kJ/mol	Smith 1946, note COf, 3rd Law
1.2	3006.1	CH3OH (g) → [CH2OH]+ (g) + H (g)	Δ_rH°(0 K) = 11.6454 ± 0.0017 eV	Borkar 2011
1.2	2671.8	CH3NH2 (g) + H2O (g) → CH3OH (g) + NH3 (g)	Δ_rH°(0 K) = 4.07 ± 0.25 kcal/mol	Karton 2011
1.0	2951.11	CH3OH (g) → 4 H (g) + C (g) + O (g)	Δ_rH°(0 K) = 480.94 ± 0.30 kcal/mol	Karton 2011
0.7	3007.1	CH2OH (g) → CH2O (g) + H (g)	Δ_rH°(0 K) = 10160 ± 70 cm-1	Ryazanov 2012
0.7	2977.6	CH2OH2 (g) → CH3OH (g)	Δ_rH°(0 K) = -81.83 ± 0.17 kcal/mol	Nguyen 2015a
0.7	4555.9	CH2(OH)2 (g, C2 gauche) + CH4 (g) → 2 CH3OH (g)	Δ_rH°(0 K) = 65.05 ± 2.00 kJ/mol	Klippenstein 2017
0.6	2957.1	CH4 (g) + H2O (g) → CH3OH (g) + H2 (g)	Δ_rH°(0 K) = 115.40 ± 1.5 kJ/mol	Klippenstein 2017
0.6	2979.7	CH2OH2 (g) → CH2 (g, singlet) + H2O (g)	Δ_rH°(0 K) = 9.01 ± 0.17 kcal/mol	Nguyen 2015a
0.6	3100.11	[HCO]+ (g) → H+ (g) + CO (g)	Δ_rH°(0 K) = 586.51 ± 0.2 kJ/mol	Czako 2008

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CH3OH (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
97.7	Methanol	CH3OH (cr,l)	-235.20	-238.54	± 0.15	kJ/mol	32.04186 ± 0.00090	67-56-1*500
68.6	Hydroxymethylium	[CH2OH]+ (g)	717.75	709.81	± 0.18	kJ/mol	31.03337 ± 0.00088	18682-95-6*0
42.7	Methanol cation	[CH3OH]+ (g)	856.89	846.57	± 0.32	kJ/mol	32.04131 ± 0.00090	12538-91-9*0
36.4	Methoxy	CH3O (g)	28.98	21.61	± 0.26	kJ/mol	31.03392 ± 0.00088	2143-68-2*0
36.4	Methoxide	[CH3O]- (g)	-122.41	-130.13	± 0.26	kJ/mol	31.03447 ± 0.00088	3315-60-4*0
33.5	Hydroxymethyl	CH2OH (g)	-10.10	-16.41	± 0.28	kJ/mol	31.03392 ± 0.00088	2597-43-5*0
21.3	Water	H2O (cr,l)	-286.273	-285.801	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*500
21.3	Water	H2O (l)		-285.801	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*590
21.3	Water	H2O (l, eq.press.)		-285.802	± 0.022	kJ/mol	18.01528 ± 0.00033	7732-18-5*589
21.3	Oxonium	[H3O]+ (aq)		-285.801	± 0.022	kJ/mol	19.02267 ± 0.00037	13968-08-6*800

Most Influential reactions involving CH3OH (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
0.988	7030.2	[C6H5CH2]- (g) + CH3OH (g) → C6H5CH3 (g) + [CH3O]- (g)	Δ_rG°(300 K) = 0.16 ± 0.02 kcal/mol	Ellison 1996
0.611	3006.1	CH3OH (g) → [CH2OH]+ (g) + H (g)	Δ_rH°(0 K) = 11.6454 ± 0.0017 eV	Borkar 2011
0.495	2954.8	[CH3OH]- (g) → CH3OH (g)	Δ_rH°(0 K) = -1.062 ± 0.040 eV	Ruscic W1RO
0.456	2977.6	CH2OH2 (g) → CH3OH (g)	Δ_rH°(0 K) = -81.83 ± 0.17 kcal/mol	Nguyen 2015a
0.347	2952.1	CH3OH (g) → [CH3OH]+ (g)	Δ_rH°(0 K) = 10.853 ± 0.005 eV	Karlsson 1977
0.347	2952.2	CH3OH (g) → [CH3OH]+ (g)	Δ_rH°(0 K) = 10.846 ± 0.005 eV	MacNeil 1977, note unc3
0.330	4114.1	CH3OH (g) + [CH3CHOH]+ (g) → CH3CH2OH (g) + [CH2OH]+ (g)	Δ_rH°(0 K) = 0.848 ± 0.006 eV	Ruscic 1993, Ruscic 1994c
0.289	3859.1	CH3CHCCH2 (g) + [CH3O]- (g) → [CH3CCCH2]- (g) + CH3OH (g)	Δ_rG°(298.15 K) = 5 ± 2 kJ/mol	de Visser 1999, est unc
0.258	2958.2	CH3OH (g) + 3/2 O2 (g) → CO2 (g) + 2 H2O (cr,l)	Δ_rH°(298.15 K) = -182.72 ± 0.05 (×1.269) kcal/mol	Rossini 1932a, Domalski 1972, Weltner 1951, Rossini 1934a, note old units, mw conversion
0.249	2964.5	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 37.677 ± 0.060 kJ/mol	Fiock 1931, Rossini 1932a
0.249	2964.6	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 37.684 ± 0.060 kJ/mol	Svoboda 1973
0.219	8960.5	SiH(CH3)3 (g) + [CH3O]- (g) → [Si(CH3)3]- (g) + CH3OH (g)	Δ_rH°(0 K) = 4.26 ± 0.8 kcal/mol	Ruscic W1RO
0.216	4085.7	CH3CH2OH (g) + [CH3OH]+ (g) → [CH3CH2OH]+ (g) + CH3OH (g)	Δ_rH°(0 K) = -0.479 ± 0.036 eV	Ruscic W1RO, Bodi 2012
0.214	4593.5	CH2(OH)2 (g, C2 gauche) + [CH2OH]- (g) → [CH(OH)2]- (g, syn-syn) + CH3OH (g)	Δ_rH°(0 K) = -3.45 ± 0.8 kcal/mol	Ruscic W1RO
0.196	3006.2	CH3OH (g) → [CH2OH]+ (g) + H (g)	Δ_rH°(0 K) = 11.649 ± 0.003 eV	Ruscic 1993
0.193	7594.6	CH3N(O)O (g) + H2O (g) → CH3OH (g) + HN(O)O (g)	Δ_rH°(0 K) = 72.84 ± 2.0 kJ/mol	Klippenstein 2017
0.190	7607.1	CH3OH (g) + 2 ONO (g) → HON(O)O (g) + CH3ONO (g)	Δ_rH°(393.95 K) = -15.808 ± 0.376 kcal/mol	Silverwood 1967, 2nd Law
0.183	2964.4	CH3OH (cr,l) → CH3OH (g)	Δ_rH°(298.15 K) = 37.66 ± 0.07 kJ/mol	Polak 1971, note unc
0.181	7607.2	CH3OH (g) + 2 ONO (g) → HON(O)O (g) + CH3ONO (g)	Δ_rG°(393.95 K) = -0.865 ± 0.105 (×3.668) kcal/mol	Silverwood 1967, 3rd Law
0.177	4192.6	CH3OCH3 (g) + CH2OH (g) → CH3OCH2 (g) + CH3OH (g)	Δ_rH°(0 K) = 0.24 ± 2.00 kJ/mol	Klippenstein 2017

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.202 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		B. Ruscic and D. H. Bross Accurate and Reliable Thermochemistry by Data Analysis of Complex Thermochemical Networks using Active Thermochemical Tables: The Case of Glycine Thermochemistry Faraday Discuss. (in press) (2024) [DOI: 10.1039/D4FD00110A]
5		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
6		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [5] and Ruscic and Bross[6]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.